MMsINC Database Search


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MMsINC code: MMs02097164

Type: Neutral
Formula: C₁₇H₁₄ClN₃S

SMILES:

Clc1ccc(cc1)-c1nc(ncc1Sc1ccc(cc1)C)N

InChI:

InChI=1/C17H14ClN3S/c1-11-2-8-14(9-3-11)22-15-10-20-17(19)21-16(15)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5443 kcal/mol

Physical Properties
Molecular Weight: 327.839 g/mol	logS: -7.05901	SlogP: 4.83882	Reactive groups: 0

Topological Properties
Globularity: 0.0688625	Sterimol/B1: 3.51114	Sterimol/B2: 3.8307	Sterimol/B3: 5.24786
Sterimol/B4: 6.84145	Sterimol/L: 15.96

Surface and Volume Properties
Accessible surface: 556.096	Positive charged surface: 301.12	Negative charged surface: 251.356	Volume: 298.375
Hydrophobic surface: 433.306	Hydrophilic surface: 122.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.