MMsINC Database Search


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MMsINC code: MMs00333043

Type: Neutral
Formula: C₁₈H₁₅N₅O₃S

SMILES:

S1(=O)(=O)N=C(NCCNC(=O)c2cc3nccnc3cc2)c2c1cccc2

InChI:

InChI=1/C18H15N5O3S/c24-18(12-5-6-14-15(11-12)20-8-7-19-14)22-10-9-21-17-13-3-1-2-4-16(13)27(25,26)23-17/h1-8,11H,9-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6454 kcal/mol

Physical Properties
Molecular Weight: 381.416 g/mol	logS: -3.2669	SlogP: 1.0983	Reactive groups: 0

Topological Properties
Globularity: 0.00516014	Sterimol/B1: 2.52463	Sterimol/B2: 3.0615	Sterimol/B3: 3.06965
Sterimol/B4: 6.60539	Sterimol/L: 21.1447

Surface and Volume Properties
Accessible surface: 628.86	Positive charged surface: 358.619	Negative charged surface: 270.241	Volume: 330.875
Hydrophobic surface: 423.382	Hydrophilic surface: 205.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.