MMsINC Database Search


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MMsINC code: MMs00713595

Type: Neutral
Formula: C₁₇H₁₇N₃S₂

SMILES:

s1cccc1-c1nnc(SC\C=C/c2ccccc2)n1CC

InChI:

InChI=1/C17H17N3S2/c1-2-20-16(15-11-7-12-21-15)18-19-17(20)22-13-6-10-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2394 kcal/mol

Physical Properties
Molecular Weight: 327.476 g/mol	logS: -6.40967	SlogP: 5.0984	Reactive groups: 0

Topological Properties
Globularity: 0.11146	Sterimol/B1: 2.23008	Sterimol/B2: 3.34616	Sterimol/B3: 6.09243
Sterimol/B4: 6.13785	Sterimol/L: 16.4661

Surface and Volume Properties
Accessible surface: 570.356	Positive charged surface: 303.068	Negative charged surface: 267.288	Volume: 312.5
Hydrophobic surface: 473.205	Hydrophilic surface: 97.151

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.