MMsINC Database Search


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MMsINC code: MMs00500561

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(N(C)C)c2c(-c2ccccc2)c1CC

InChI:

InChI=1/C16H17N3S/c1-4-12-13(11-8-6-5-7-9-11)14-15(19(2)3)17-10-18-16(14)20-12/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9668 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.73288	SlogP: 3.98667	Reactive groups: 0

Topological Properties
Globularity: 0.213375	Sterimol/B1: 2.66251	Sterimol/B2: 4.17256	Sterimol/B3: 4.64279
Sterimol/B4: 7.2677	Sterimol/L: 11.6199

Surface and Volume Properties
Accessible surface: 493.553	Positive charged surface: 353.322	Negative charged surface: 136.351	Volume: 280
Hydrophobic surface: 405.704	Hydrophilic surface: 87.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.