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OTAVA-ZINC05374832

MMsINC code: MMs02594829

Type: Ionized
Formula: C₁₇H₁₇N₂O₄S₂-

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(CCC)C(=O)[O-])C1=S

InChI:

InChI=1/C17H18N2O4S2/c1-2-6-12(16(22)23)18-14(20)10-19-15(21)13(25-17(19)24)9-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,18,20)(H,22,23)/p-1/b13-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -5.71101	SlogP: 0.9226	Reactive groups: 0

Topological Properties
Globularity: 0.0666073	Sterimol/B1: 2.46442	Sterimol/B2: 4.30112	Sterimol/B3: 4.9704
Sterimol/B4: 7.42764	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 633.772	Positive charged surface: 318.03	Negative charged surface: 315.742	Volume: 335.125
Hydrophobic surface: 359.801	Hydrophilic surface: 273.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02594828
OTAVA-ZINC05374832