MMsINC Database Search


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MMsINC code: MMs01674598

Type: Neutral
Formula: C₂₃H₂₂N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2N(Cc1ccccc1)C)-c1cccnc1

InChI:

InChI=1/C23H22N4S/c1-27(15-16-8-3-2-4-9-16)22-20-18-11-5-6-12-19(18)28-23(20)26-21(25-22)17-10-7-13-24-14-17/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.609 kcal/mol

Physical Properties
Molecular Weight: 386.523 g/mol	logS: -7.07557	SlogP: 5.53484	Reactive groups: 0

Topological Properties
Globularity: 0.0670001	Sterimol/B1: 2.25294	Sterimol/B2: 5.05135	Sterimol/B3: 5.3553
Sterimol/B4: 8.1755	Sterimol/L: 15.7968

Surface and Volume Properties
Accessible surface: 638.854	Positive charged surface: 420.209	Negative charged surface: 209.001	Volume: 378.125
Hydrophobic surface: 588.743	Hydrophilic surface: 50.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.