MMsINC Database Search


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MMsINC code: MMs01424453

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1ccnc1NC(=O)c1cc2c3CC(CCc3[nH]c2cc1)C

InChI:

InChI=1/C17H17N3OS/c1-10-2-4-14-12(8-10)13-9-11(3-5-15(13)19-14)16(21)20-17-18-6-7-22-17/h3,5-7,9-10,19H,2,4,8H2,1H3,(H,18,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8586 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.72017	SlogP: 4.00144	Reactive groups: 0

Topological Properties
Globularity: 0.0127478	Sterimol/B1: 2.27311	Sterimol/B2: 2.81474	Sterimol/B3: 3.08708
Sterimol/B4: 7.65473	Sterimol/L: 17.4636

Surface and Volume Properties
Accessible surface: 540.288	Positive charged surface: 350.548	Negative charged surface: 184.941	Volume: 291.625
Hydrophobic surface: 420.89	Hydrophilic surface: 119.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.