MMsINC Database Search


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MMsINC code: MMs01316857

Type: Neutral
Formula: C₁₀H₁₁ClN₂S

SMILES:

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

InChI:

InChI=1/C10H11ClN2S/c1-7-6-14-10(12-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5249 kcal/mol

Physical Properties
Molecular Weight: 226.731 g/mol	logS: -3.93992	SlogP: 3.2432	Reactive groups: 0

Topological Properties
Globularity: 0.0589292	Sterimol/B1: 2.26406	Sterimol/B2: 3.73538	Sterimol/B3: 4.03108
Sterimol/B4: 4.29253	Sterimol/L: 13.9851

Surface and Volume Properties
Accessible surface: 419.38	Positive charged surface: 230.825	Negative charged surface: 188.555	Volume: 203.5
Hydrophobic surface: 327.135	Hydrophilic surface: 92.245

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.