MMsINC Database Search


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MMsINC code: MMs02847649

Type: Ionized
Formula: C₁₇H₁₅N₂O₂S-

SMILES:

s1c2c(nc1-c1ccc(N(C)C)cc1)cc(cc2)CC(=O)[O-]

InChI:

InChI=1/C17H16N2O2S/c1-19(2)13-6-4-12(5-7-13)17-18-14-9-11(10-16(20)21)3-8-15(14)22-17/h3-9H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2745 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.97438	SlogP: 2.32167	Reactive groups: 0

Topological Properties
Globularity: 0.0129191	Sterimol/B1: 2.63943	Sterimol/B2: 3.18042	Sterimol/B3: 3.81388
Sterimol/B4: 5.13515	Sterimol/L: 18.1119

Surface and Volume Properties
Accessible surface: 553.074	Positive charged surface: 329.165	Negative charged surface: 223.91	Volume: 294.5
Hydrophobic surface: 440.358	Hydrophilic surface: 112.716

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

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:

MMs02847648
PUBCHEM-ZINC02008346