MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01095822

Type: Neutral
Formula: C₁₅H₁₆N₄O₂S

SMILES:

S(=O)(=O)(NCCCn1ccnc1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H16N4O2S/c20-22(21,18-8-3-10-19-11-9-16-12-19)14-6-1-4-13-5-2-7-17-15(13)14/h1-2,4-7,9,11-12,18H,3,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2906 kcal/mol

Physical Properties
Molecular Weight: 316.385 g/mol	logS: -2.30574	SlogP: 2.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0970792	Sterimol/B1: 2.56539	Sterimol/B2: 4.55157	Sterimol/B3: 5.32859
Sterimol/B4: 6.31845	Sterimol/L: 15.1334

Surface and Volume Properties
Accessible surface: 532.822	Positive charged surface: 333.843	Negative charged surface: 193.444	Volume: 286
Hydrophobic surface: 407.174	Hydrophilic surface: 125.648

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.