MMsINC Database Search


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MMsINC code: MMs00214499

Type: Neutral
Formula: C₁₉H₂₁N₅O₂S

SMILES:

S(CC(=O)NC1CCCC1)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C19H21N5O2S/c25-17(21-15-4-1-2-5-15)13-27-19-23-22-18(14-7-9-20-10-8-14)24(19)12-16-6-3-11-26-16/h3,6-11,15H,1-2,4-5,12-13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5715 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -5.57601	SlogP: 3.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0355864	Sterimol/B1: 2.38655	Sterimol/B2: 2.76672	Sterimol/B3: 4.2481
Sterimol/B4: 9.26355	Sterimol/L: 19.1328

Surface and Volume Properties
Accessible surface: 654.705	Positive charged surface: 434.24	Negative charged surface: 220.466	Volume: 358.125
Hydrophobic surface: 523.831	Hydrophilic surface: 130.874

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.