MMsINC Database Search


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MMsINC code: MMs01694790

Type: Neutral
Formula: C₁₄H₁₈N₄O₃S

SMILES:

S(C(C(=O)NC(=O)NCC)C)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C14H18N4O3S/c1-4-15-13(20)18-12(19)8(2)22-14-16-10-6-5-9(21-3)7-11(10)17-14/h5-8H,4H2,1-3H3,(H,16,17)(H2,15,18,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4409 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -4.53362	SlogP: 1.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0223435	Sterimol/B1: 2.30512	Sterimol/B2: 2.42297	Sterimol/B3: 4.39526
Sterimol/B4: 5.6754	Sterimol/L: 21.004

Surface and Volume Properties
Accessible surface: 586.389	Positive charged surface: 393.61	Negative charged surface: 192.779	Volume: 293
Hydrophobic surface: 359.108	Hydrophilic surface: 227.281

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.