MMsINC Database Search


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MMsINC code: MMs00527874

Type: Neutral
Formula: C₁₇H₁₆N₆S₃

SMILES:

S1c2c(nc(nc2Sc2nncn2C)CCC)N(c2ccccc2)C1=S

InChI:

InChI=1/C17H16N6S3/c1-3-7-12-19-14-13(15(20-12)26-16-21-18-10-22(16)2)25-17(24)23(14)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7935 kcal/mol

Physical Properties
Molecular Weight: 400.555 g/mol	logS: -7.5814	SlogP: 4.59667	Reactive groups: 0

Topological Properties
Globularity: 0.0545002	Sterimol/B1: 2.04694	Sterimol/B2: 3.31376	Sterimol/B3: 4.03743
Sterimol/B4: 11.194	Sterimol/L: 17.0485

Surface and Volume Properties
Accessible surface: 645.609	Positive charged surface: 381.653	Negative charged surface: 263.956	Volume: 354.625
Hydrophobic surface: 453.789	Hydrophilic surface: 191.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.