MMsINC Database Search


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MMsINC code: MMs01030009

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)CCCN1c2c(SCC1=O)nc(cc2C)C

InChI:

InChI=1/C20H22ClN3O2S/c1-13-10-14(2)23-20-19(13)24(18(26)12-27-20)9-3-4-17(25)22-11-15-5-7-16(21)8-6-15/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.333 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -4.93665	SlogP: 4.15354	Reactive groups: 0

Topological Properties
Globularity: 0.0726753	Sterimol/B1: 2.16718	Sterimol/B2: 4.04984	Sterimol/B3: 6.41381
Sterimol/B4: 6.69245	Sterimol/L: 19.9961

Surface and Volume Properties
Accessible surface: 687.185	Positive charged surface: 388.044	Negative charged surface: 299.141	Volume: 371
Hydrophobic surface: 546.179	Hydrophilic surface: 141.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.