MMsINC Database Search


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MMsINC code: MMs02132643

Type: Neutral
Formula: C₁₇H₁₉ClN₂OS

SMILES:

Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)NC(C)C

InChI:

InChI=1/C17H19ClN2OS/c1-11(2)19-17(21)20-9-7-15-14(8-10-22-15)16(20)12-3-5-13(18)6-4-12/h3-6,8,10-11,16H,7,9H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1309 kcal/mol

Physical Properties
Molecular Weight: 334.871 g/mol	logS: -4.41339	SlogP: 4.56247	Reactive groups: 0

Topological Properties
Globularity: 0.155266	Sterimol/B1: 3.01043	Sterimol/B2: 4.74962	Sterimol/B3: 5.12753
Sterimol/B4: 7.74852	Sterimol/L: 13.7833

Surface and Volume Properties
Accessible surface: 555.906	Positive charged surface: 318.114	Negative charged surface: 237.792	Volume: 309.625
Hydrophobic surface: 507.464	Hydrophilic surface: 48.442

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