MMsINC Database Search


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MMsINC code: MMs00438642

Type: Neutral
Formula: C₁₄H₁₄ClN₃OS

SMILES:

Clc1cc(NC(=O)CSc2nc(ccn2)C)c(cc1)C

InChI:

InChI=1/C14H14ClN3OS/c1-9-3-4-11(15)7-12(9)18-13(19)8-20-14-16-6-5-10(2)17-14/h3-7H,8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2999 kcal/mol

Physical Properties
Molecular Weight: 307.805 g/mol	logS: -5.11546	SlogP: 3.47764	Reactive groups: 0

Topological Properties
Globularity: 0.0125384	Sterimol/B1: 2.00614	Sterimol/B2: 2.28453	Sterimol/B3: 2.95091
Sterimol/B4: 7.91998	Sterimol/L: 17.3586

Surface and Volume Properties
Accessible surface: 552.164	Positive charged surface: 306.459	Negative charged surface: 245.706	Volume: 276.75
Hydrophobic surface: 456.407	Hydrophilic surface: 95.757

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.