MMsINC Database Search


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MMsINC code: MMs01316858

Type: Neutral
Formula: C₁₁H₁₃ClN₂S

SMILES:

Clc1ccc(NC=2SCC(N=2)CC)cc1

InChI:

InChI=1/C11H13ClN2S/c1-2-9-7-15-11(13-9)14-10-5-3-8(12)4-6-10/h3-6,9H,2,7H2,1H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.305 kcal/mol

Physical Properties
Molecular Weight: 240.758 g/mol	logS: -4.14169	SlogP: 3.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0426752	Sterimol/B1: 2.59685	Sterimol/B2: 2.81728	Sterimol/B3: 3.10367
Sterimol/B4: 5.38397	Sterimol/L: 14.8467

Surface and Volume Properties
Accessible surface: 450.349	Positive charged surface: 258.113	Negative charged surface: 192.237	Volume: 223.5
Hydrophobic surface: 360.03	Hydrophilic surface: 90.319

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.