MMsINC Database Search


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MMsINC code: MMs00214491

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S(CC(=O)NC(C)(C)C)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C18H21N5O2S/c1-18(2,3)20-15(24)12-26-17-22-21-16(13-6-8-19-9-7-13)23(17)11-14-5-4-10-25-14/h4-10H,11-12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1745 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -5.60172	SlogP: 3.2546	Reactive groups: 0

Topological Properties
Globularity: 0.0384231	Sterimol/B1: 2.12502	Sterimol/B2: 4.74715	Sterimol/B3: 4.88519
Sterimol/B4: 6.31348	Sterimol/L: 18.1816

Surface and Volume Properties
Accessible surface: 630.589	Positive charged surface: 395.612	Negative charged surface: 234.977	Volume: 346.75
Hydrophobic surface: 454.033	Hydrophilic surface: 176.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.