MMsINC Database Search


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MMsINC code: MMs00565796

Type: Neutral
Formula: C₁₇H₂₀N₄OS

SMILES:

S(CC=1NC(=O)c2c(N=1)cccc2)c1[nH]c(CC(C)C)c(n1)C

InChI:

InChI=1/C17H20N4OS/c1-10(2)8-14-11(3)18-17(20-14)23-9-15-19-13-7-5-4-6-12(13)16(22)21-15/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4695 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -6.07214	SlogP: 3.48229	Reactive groups: 0

Topological Properties
Globularity: 0.0222029	Sterimol/B1: 2.15561	Sterimol/B2: 2.82631	Sterimol/B3: 3.70687
Sterimol/B4: 7.26904	Sterimol/L: 18.7696

Surface and Volume Properties
Accessible surface: 598.229	Positive charged surface: 386.306	Negative charged surface: 211.923	Volume: 314.875
Hydrophobic surface: 407.862	Hydrophilic surface: 190.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.