MMsINC Database Search


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MMsINC code: MMs01314908

Type: Neutral
Formula: C₁₁H₁₃ClN₂S

SMILES:

Clc1cc(NC=2SCC(N=2)CC)ccc1

InChI:

InChI=1/C11H13ClN2S/c1-2-9-7-15-11(13-9)14-10-5-3-4-8(12)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)=40.7507 kcal/mol

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

Topological Properties
Globularity: 0.0433605	Sterimol/B1: 2.55323	Sterimol/B2: 2.86566	Sterimol/B3: 3.12204
Sterimol/B4: 5.97126	Sterimol/L: 13.686

Surface and Volume Properties
Accessible surface: 449.931	Positive charged surface: 258.423	Negative charged surface: 191.508	Volume: 220.375
Hydrophobic surface: 360.705	Hydrophilic surface: 89.226

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.