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OTAVA-ZINC05374829

MMsINC code: MMs02594825

Type: Ionized
Formula: C₁₆H₁₅N₂O₄S₂-

SMILES:

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

InChI:

InChI=1/C16H16N2O4S2/c1-2-11(15(21)22)17-13(19)9-18-14(20)12(24-16(18)23)8-10-6-4-3-5-7-10/h3-8,11H,2,9H2,1H3,(H,17,19)(H,21,22)/p-1/b12-8-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8145 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -5.19579	SlogP: 0.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0722758	Sterimol/B1: 2.1744	Sterimol/B2: 4.93527	Sterimol/B3: 5.25464
Sterimol/B4: 5.84696	Sterimol/L: 17.5509

Surface and Volume Properties
Accessible surface: 599.351	Positive charged surface: 288.83	Negative charged surface: 310.521	Volume: 320.875
Hydrophobic surface: 330.94	Hydrophilic surface: 268.411

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:

MMs02594824
OTAVA-ZINC05374829